(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C19H16BrFN2 — CID 126111804

IUPAC(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C19H16BrFN2/c20-17-5-3-4-15(12-17)16(13-22)10-14-6-7-19(18(21)11-14)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2/b16-10-
InChIKeyHWSSNIWPLLRJFY-YBEGLDIGSA-N
MW371.25 g/mol
LogP5.25
Rot. Bonds3

About (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 126111804) has the molecular formula C19H16BrFN2 and a molecular weight of 371.25 g/mol. Its IUPAC name is (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID126111804
Molecular FormulaC19H16BrFN2
Molecular Weight371.25 g/mol
Exact Mass370.05
IUPAC Name(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C19H16BrFN2/c20-17-5-3-4-15(12-17)16(13-22)10-14-6-7-19(18(21)11-14)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2/b16-10-
InChIKeyHWSSNIWPLLRJFY-YBEGLDIGSA-N
XLogP5.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 126111804) is (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCC2)c(F)c1)c1cccc(Br)c1.
What is the InChIKey of (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is HWSSNIWPLLRJFY-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16BrFN2/c20-17-5-3-4-15(12-17)16(13-22)10-14-6-7-19(18(21)11-14)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2/b16-10-.
What are the key properties of (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 371.25 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 126111804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).